# Calculation of the GW correction in Crystalline silicon (as usual) within PAW # Dataset 1: ground state calculation # Dataset 2: calculation of the kss file # Dataset 3: calculation of the screening (epsilon^-1 matrix for W) # Dataset 4: calculation of the Self-Energy matrix elements (GW corrections) ndtset 5 pawprtvol 3 #timopt -1 #fftgw3 00 #ngfft3 16 16 16 # This is to improve portability since symmetries are preserved # There's a problem somewhere in the logic of setmesh.F90 since # the routine finds a much larger 24 24 24 ngkpt 4 4 4 # Density of k points # Dataset1: usual self-consistent ground-state calculation # Definition of the k-point grid nshiftk1 4 shiftk1 0.5 0.5 0.5 # This grid is the most economical 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 # Print out density # valid for all GW datasets # Definition of the shifts for the k-mesh nshiftk 4 shiftk 0.0 0.0 0.0 # This grid contains the Gamma point 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk 19*1 # Option needed for Gamma # Dataset2: calculation of WFK file iscf2 -2 # Non self-consistent calculation getden2 -1 # Read previous density file nband2 25 # Dataset3: Calculation of the screening (epsilon^-1 matrix) symchi3 1 awtr3 1 inclvkb3 0 optdriver3 3 # Screening calculation getwfk3 -1 # Obtain KSS file from previous dataset nband3 15 # Bands to be used in the screening calculation ecuteps3 2.0 # Dimension of the screening matrix ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening # Dataset4: Calculation of the Self-Energy matrix elements (GW corrections) symsigma4 1 optdriver4 4 # Self-Energy calculation getwfk4 -2 # Obtain KSS file from dataset 1 getscr4 -1 # Obtain SCR file from previous dataset nband4 25 # Bands to be used in the Self-Energy calculation ecutsigx4 6.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by ecuteps) nkptgw4 3 # number of k-point where to calculate the GW correction kptgw4 # k-points 0.000 0.000 0.000 # (Gamma) 1/2 1/2 0.000 # X 1/2 0.0 0.000 # L bdgw4 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess) 1 6 # it will be changed in setup_sigma such that 1 6 # all the degenerate states are included. gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Dataset5: Calculation of the Self-Energy matrix elements # (core contribution to Sigma is treated at the Hartree-Fock level) symsigma5 1 optdriver5 4 # Self-Energy calculation gw_sigxcore5 1 # The core contribution to sigma is approximated by the on-site Fock operator # generated by atomic orbitals, CORE files generated by atompaw are needed) getwfk5 2 # Obtain KSS file from dataset 1 getscr5 3 # Obtain SCR file from previous dataset nband5 25 # Bands to be used in the Self-Energy calculation ecutsigx5 6.0 # Dimension of the G sum in Sigma_x # (the dimension in Sigma_c is controlled by ecuteps) nkptgw5 3 # number of k-point where to calculate the GW correction kptgw5 # k-points 0.000 0.000 0.000 # (Gamma) 1/2 1/2 0.000 # X 1/2 0.0 0.000 # L bdgw5 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess) 1 6 # it will be changed in setup_sigma such that 1 6 # all the degenerate states are included. gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy # Definition of the unit cell: fcc acell 3*10.217 # This is equivalent to 10.217 10.217 10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 # There is only one type of atom znucl 14 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. # Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 #-0.125 -0.125 -0.125 # 0.125 0.125 0.125 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree #ecutwfn 8.0 ecutwfn 14.0 pawecutdg 32.0 # Use only symmorphic operations #symmorphi 0 # Definition of the SCF procedure nstep 50 # Maximal number of SCF cycles diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. tolwfr 1.0d-10 pp_dirpath "$ABI_PSPDIR" pseudos "si_ps.736.lda" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t66.abo, tolnlines = 15, tolabs = 1.010e-02, tolrel = 6.000e-03, fld_options = -medium #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = GW, PAW #%% description = #%% Silicon #%% One-shot GW calculations within the PAW formalism #%% topics = GW #%%